Showing metabocard for Iron linoleate (HMDB0303241)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-24 00:26:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-24 00:26:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0303241 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Iron linoleate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Iron linoleate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Iron linoleate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0303241 (Iron linoleate)Mrv1533007131513492D 49 46 0 0 0 0 999 V2000 -0.6573 4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -0.8745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3987 4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 3.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5421 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2566 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9710 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6855 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -2.1313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7729 -0.4620 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -3.5152 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -0.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -1.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 2 0 0 0 0 40 38 1 0 0 0 0 42 6 1 0 0 0 0 43 7 1 0 0 0 0 44 9 1 0 0 0 0 45 10 1 0 0 0 0 46 26 1 0 0 0 0 47 27 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 M CHG 3 20 -1 40 -1 41 2 M END 3D MOL for HMDB0303241 (Iron linoleate)HMDB0303241 RDKit 3D Iron linoleate 103100 0 0 0 0 0 0 0 0999 V2000 6.4340 -0.7186 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -1.3869 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.9248 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.5723 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 0.9484 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.3799 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 3.0273 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 2.4650 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.0537 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 0.2735 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 0.6871 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 0.4252 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -1.0305 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -1.2822 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 -0.8775 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 -1.6674 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 -1.3707 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 0.0200 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 0.8519 2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 0.4559 3.3651 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.3603 -1.0304 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 0.0941 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -0.4755 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -1.2751 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.4760 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.6338 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.8324 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -0.0953 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -0.6929 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.5458 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.2159 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.3871 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 2.2483 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 1.8473 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.3088 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -0.0278 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -1.1469 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -2.4175 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.7548 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -3.3023 -0.3404 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 15 0 0 0 0 0 0 7.1675 -1.4654 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -0.1770 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -0.0307 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -1.2761 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -2.4753 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -1.2696 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -1.4396 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 1.0974 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 0.8099 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 0.2306 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.7647 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 3.0630 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 4.1455 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 3.0653 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.8160 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.5850 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -0.7942 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.0602 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 1.6610 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.8247 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.9681 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -1.6810 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.3111 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -2.3716 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 -0.6762 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 0.2065 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 -1.1627 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.7627 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.4221 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 -1.6949 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -2.0691 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0273 -0.5487 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9268 -1.7151 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -1.6047 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 0.7512 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 0.6990 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 -1.2083 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 0.2910 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -1.6812 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -2.1370 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -1.2016 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.1196 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 1.3978 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 1.7221 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.8588 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 0.5434 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -1.2828 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.0424 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 0.4270 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -0.4961 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.0401 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 2.0241 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 3.1662 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 2.7438 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 2.7776 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 1.1847 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 2.0220 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 1.2980 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -0.1688 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -0.2080 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -1.1763 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.9659 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 21 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 M CHG 3 20 -1 40 -1 41 2 M END 3D SDF for HMDB0303241 (Iron linoleate)Mrv1533007131513492D 49 46 0 0 0 0 999 V2000 -0.6573 4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -0.8745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3987 4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 3.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5421 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2566 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9710 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6855 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1144 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -2.1313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7729 -0.4620 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -3.5152 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -0.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -1.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 2 0 0 0 0 40 38 1 0 0 0 0 42 6 1 0 0 0 0 43 7 1 0 0 0 0 44 9 1 0 0 0 0 45 10 1 0 0 0 0 46 26 1 0 0 0 0 47 27 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 M CHG 3 20 -1 40 -1 41 2 M END > <DATABASE_ID> HMDB0303241 > <DATABASE_NAME> hmdb > <SMILES> [Fe++].[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O > <INCHI_IDENTIFIER> InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-; > <INCHI_KEY> ZSQBPVSZJOFMEE-GRVYQHKQSA-L > <FORMULA> C36H62FeO4 > <MOLECULAR_WEIGHT> 614.733 > <EXACT_MASS> 614.399746 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 103 > <JCHEM_AVERAGE_POLARIZABILITY> 35.175452676336306 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> λ²-iron(2+) ion bis((9Z,12Z)-octadeca-9,12-dienoate) > <ALOGPS_LOGP> 10.13 > <JCHEM_LOGP> 6.421876794333333 > <ALOGPS_LOGS> -8.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.988167283903808 > <JCHEM_POLAR_SURFACE_AREA> 40.129999999999995 > <JCHEM_REFRACTIVITY> 99.35589999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.99e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> λ²-iron(2+) ion bis(α-linoleic acid) > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0303241 (Iron linoleate)HMDB0303241 RDKit 3D Iron linoleate 103100 0 0 0 0 0 0 0 0999 V2000 6.4340 -0.7186 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -1.3869 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.9248 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.5723 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 0.9484 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.3799 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 3.0273 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 2.4650 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.0537 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 0.2735 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 0.6871 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 0.4252 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -1.0305 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -1.2822 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 -0.8775 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 -1.6674 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 -1.3707 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 0.0200 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 0.8519 2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 0.4559 3.3651 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.3603 -1.0304 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 0.0941 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -0.4755 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -1.2751 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.4760 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.6338 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.8324 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -0.0953 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -0.6929 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.5458 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.2159 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.3871 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 2.2483 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 1.8473 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.3088 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -0.0278 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -1.1469 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -2.4175 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.7548 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -3.3023 -0.3404 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 15 0 0 0 0 0 0 7.1675 -1.4654 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -0.1770 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -0.0307 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -1.2761 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -2.4753 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -1.2696 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -1.4396 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 1.0974 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 0.8099 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 0.2306 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.7647 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 3.0630 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 4.1455 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 3.0653 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.8160 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.5850 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -0.7942 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.0602 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 1.6610 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.8247 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.9681 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -1.6810 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.3111 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -2.3716 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 -0.6762 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 0.2065 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 -1.1627 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.7627 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.4221 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 -1.6949 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -2.0691 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0273 -0.5487 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9268 -1.7151 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -1.6047 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 0.7512 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 0.6990 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 -1.2083 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 0.2910 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -1.6812 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -2.1370 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -1.2016 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.1196 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 1.3978 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 1.7221 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.8588 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 0.5434 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -1.2828 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.0424 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 0.4270 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -0.4961 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.0401 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 2.0241 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 3.1662 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 2.7438 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 2.7776 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 1.1847 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 2.0220 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 1.2980 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -0.1688 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -0.2080 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -1.1763 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.9659 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 21 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 M CHG 3 20 -1 40 -1 41 2 M END PDB for HMDB0303241 (Iron linoleate)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 -1.227 7.608 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.561 6.838 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.561 5.298 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.894 4.528 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.894 2.988 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.228 2.218 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.228 0.678 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.894 -0.092 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.894 -1.632 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.561 -2.402 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.227 -1.632 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.107 -2.402 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.440 -1.632 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.774 -2.402 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.108 -1.632 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.441 -2.402 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.775 -1.632 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.109 -2.402 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.109 -3.942 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 9.442 -1.632 0.000 0.00 0.00 O-1 HETATM 21 C UNK 0 19.411 7.572 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.077 6.802 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.077 5.262 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.743 4.492 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.743 2.952 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.410 2.182 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.410 0.642 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.743 -0.128 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.743 -1.668 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.077 -2.438 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 19.411 -1.668 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.745 -2.438 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 22.078 -1.668 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 23.412 -2.438 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.746 -1.668 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 26.079 -2.438 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.413 -1.668 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.747 -2.438 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 30.080 -1.668 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 28.747 -3.978 0.000 0.00 0.00 O-1 HETATM 41 Fe UNK 0 10.776 -0.862 0.000 0.00 0.00 Fe+2 HETATM 42 H UNK 0 -6.562 2.988 0.000 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.562 -0.092 0.000 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.228 -2.402 0.000 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.561 -3.942 0.000 0.00 0.00 H+0 HETATM 46 H UNK 0 14.076 2.952 0.000 0.00 0.00 H+0 HETATM 47 H UNK 0 14.076 -0.128 0.000 0.00 0.00 H+0 HETATM 48 H UNK 0 15.410 -2.438 0.000 0.00 0.00 H+0 HETATM 49 H UNK 0 18.077 -3.978 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 42 CONECT 7 6 8 43 CONECT 8 7 9 CONECT 9 8 10 44 CONECT 10 9 11 45 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 46 CONECT 27 26 28 47 CONECT 28 27 29 CONECT 29 28 30 48 CONECT 30 29 31 49 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 42 6 CONECT 43 7 CONECT 44 9 CONECT 45 10 CONECT 46 26 CONECT 47 27 CONECT 48 29 CONECT 49 30 MASTER 0 0 0 0 0 0 0 0 49 0 92 0 END 3D PDB for HMDB0303241 (Iron linoleate)COMPND HMDB0303241 HETATM 1 C1 UNL 1 6.434 -0.719 0.999 1.00 0.00 C HETATM 2 C2 UNL 1 5.190 -1.387 0.467 1.00 0.00 C HETATM 3 C3 UNL 1 4.953 -0.925 -0.953 1.00 0.00 C HETATM 4 C4 UNL 1 4.764 0.572 -1.045 1.00 0.00 C HETATM 5 C5 UNL 1 3.556 0.948 -0.198 1.00 0.00 C HETATM 6 C6 UNL 1 3.275 2.380 -0.210 1.00 0.00 C HETATM 7 C7 UNL 1 2.224 3.027 -0.627 1.00 0.00 C HETATM 8 C8 UNL 1 1.030 2.465 -1.207 1.00 0.00 C HETATM 9 C9 UNL 1 0.885 1.054 -1.442 1.00 0.00 C HETATM 10 C10 UNL 1 -0.023 0.274 -0.897 1.00 0.00 C HETATM 11 C11 UNL 1 -1.071 0.687 0.065 1.00 0.00 C HETATM 12 C12 UNL 1 -2.466 0.425 -0.489 1.00 0.00 C HETATM 13 C13 UNL 1 -2.675 -1.031 -0.783 1.00 0.00 C HETATM 14 C14 UNL 1 -4.048 -1.282 -1.332 1.00 0.00 C HETATM 15 C15 UNL 1 -5.110 -0.877 -0.345 1.00 0.00 C HETATM 16 C16 UNL 1 -4.962 -1.667 0.927 1.00 0.00 C HETATM 17 C17 UNL 1 -6.008 -1.371 1.960 1.00 0.00 C HETATM 18 C18 UNL 1 -6.042 0.020 2.438 1.00 0.00 C HETATM 19 O1 UNL 1 -5.216 0.852 2.021 1.00 0.00 O HETATM 20 O2 UNL 1 -6.989 0.456 3.365 1.00 0.00 O1- HETATM 21 C19 UNL 1 -7.360 -1.030 1.511 1.00 0.00 C HETATM 22 C20 UNL 1 -6.786 0.094 0.636 1.00 0.00 C HETATM 23 C21 UNL 1 -5.943 -0.475 -0.475 1.00 0.00 C HETATM 24 C22 UNL 1 -4.788 -1.275 0.020 1.00 0.00 C HETATM 25 C23 UNL 1 -3.827 -0.476 0.892 1.00 0.00 C HETATM 26 C24 UNL 1 -3.301 0.634 0.112 1.00 0.00 C HETATM 27 C25 UNL 1 -2.033 0.832 -0.155 1.00 0.00 C HETATM 28 C26 UNL 1 -0.976 -0.095 0.334 1.00 0.00 C HETATM 29 C27 UNL 1 -0.228 -0.693 -0.797 1.00 0.00 C HETATM 30 C28 UNL 1 1.062 -0.546 -0.937 1.00 0.00 C HETATM 31 C29 UNL 1 1.906 0.216 -0.001 1.00 0.00 C HETATM 32 C30 UNL 1 2.587 1.387 -0.689 1.00 0.00 C HETATM 33 C31 UNL 1 3.430 2.248 0.118 1.00 0.00 C HETATM 34 C32 UNL 1 4.640 1.847 0.830 1.00 0.00 C HETATM 35 C33 UNL 1 5.804 1.309 0.101 1.00 0.00 C HETATM 36 C34 UNL 1 5.707 -0.028 -0.529 1.00 0.00 C HETATM 37 C35 UNL 1 5.564 -1.147 0.492 1.00 0.00 C HETATM 38 C36 UNL 1 5.430 -2.417 -0.228 1.00 0.00 C HETATM 39 O3 UNL 1 4.350 -2.755 -0.765 1.00 0.00 O HETATM 40 O4 UNL 1 6.514 -3.302 -0.340 1.00 0.00 O1- HETATM 41 FE1 UNL 1 0.000 0.000 0.000 1.00 0.00 FE2+ HETATM 42 H1 UNL 1 7.167 -1.465 1.414 1.00 0.00 H HETATM 43 H2 UNL 1 7.000 -0.177 0.189 1.00 0.00 H HETATM 44 H3 UNL 1 6.143 -0.031 1.793 1.00 0.00 H HETATM 45 H4 UNL 1 4.315 -1.276 1.113 1.00 0.00 H HETATM 46 H5 UNL 1 5.414 -2.475 0.409 1.00 0.00 H HETATM 47 H6 UNL 1 5.808 -1.270 -1.553 1.00 0.00 H HETATM 48 H7 UNL 1 4.054 -1.440 -1.367 1.00 0.00 H HETATM 49 H8 UNL 1 5.623 1.097 -0.620 1.00 0.00 H HETATM 50 H9 UNL 1 4.579 0.810 -2.105 1.00 0.00 H HETATM 51 H10 UNL 1 2.774 0.231 -0.262 1.00 0.00 H HETATM 52 H11 UNL 1 3.968 0.765 0.880 1.00 0.00 H HETATM 53 H12 UNL 1 4.078 3.063 0.200 1.00 0.00 H HETATM 54 H13 UNL 1 2.227 4.146 -0.533 1.00 0.00 H HETATM 55 H14 UNL 1 0.800 3.065 -2.168 1.00 0.00 H HETATM 56 H15 UNL 1 0.159 2.816 -0.566 1.00 0.00 H HETATM 57 H16 UNL 1 1.583 0.585 -2.167 1.00 0.00 H HETATM 58 H17 UNL 1 0.040 -0.794 -1.215 1.00 0.00 H HETATM 59 H18 UNL 1 -0.992 -0.060 0.927 1.00 0.00 H HETATM 60 H19 UNL 1 -0.923 1.661 0.485 1.00 0.00 H HETATM 61 H20 UNL 1 -3.209 0.825 0.210 1.00 0.00 H HETATM 62 H21 UNL 1 -2.590 0.968 -1.468 1.00 0.00 H HETATM 63 H22 UNL 1 -2.445 -1.681 0.088 1.00 0.00 H HETATM 64 H23 UNL 1 -1.900 -1.311 -1.560 1.00 0.00 H HETATM 65 H24 UNL 1 -4.211 -2.372 -1.552 1.00 0.00 H HETATM 66 H25 UNL 1 -4.232 -0.676 -2.249 1.00 0.00 H HETATM 67 H26 UNL 1 -5.087 0.206 -0.170 1.00 0.00 H HETATM 68 H27 UNL 1 -6.111 -1.163 -0.815 1.00 0.00 H HETATM 69 H28 UNL 1 -4.944 -2.763 0.711 1.00 0.00 H HETATM 70 H29 UNL 1 -3.969 -1.422 1.371 1.00 0.00 H HETATM 71 H30 UNL 1 -6.992 -1.695 1.548 1.00 0.00 H HETATM 72 H31 UNL 1 -5.829 -2.069 2.831 1.00 0.00 H HETATM 73 H32 UNL 1 -8.027 -0.549 2.261 1.00 0.00 H HETATM 74 H33 UNL 1 -7.927 -1.715 0.857 1.00 0.00 H HETATM 75 H34 UNL 1 -6.555 -1.605 1.988 1.00 0.00 H HETATM 76 H35 UNL 1 -6.221 0.751 1.325 1.00 0.00 H HETATM 77 H36 UNL 1 -7.620 0.699 0.224 1.00 0.00 H HETATM 78 H37 UNL 1 -6.614 -1.208 -1.014 1.00 0.00 H HETATM 79 H38 UNL 1 -5.701 0.291 -1.208 1.00 0.00 H HETATM 80 H39 UNL 1 -4.231 -1.681 -0.837 1.00 0.00 H HETATM 81 H40 UNL 1 -5.166 -2.137 0.595 1.00 0.00 H HETATM 82 H41 UNL 1 -3.142 -1.202 1.317 1.00 0.00 H HETATM 83 H42 UNL 1 -4.438 -0.120 1.784 1.00 0.00 H HETATM 84 H43 UNL 1 -4.017 1.398 -0.306 1.00 0.00 H HETATM 85 H44 UNL 1 -1.729 1.722 -0.767 1.00 0.00 H HETATM 86 H45 UNL 1 -1.370 -0.859 1.016 1.00 0.00 H HETATM 87 H46 UNL 1 -0.320 0.543 0.971 1.00 0.00 H HETATM 88 H47 UNL 1 -0.827 -1.283 -1.535 1.00 0.00 H HETATM 89 H48 UNL 1 1.514 -1.042 -1.831 1.00 0.00 H HETATM 90 H49 UNL 1 1.530 0.427 0.979 1.00 0.00 H HETATM 91 H50 UNL 1 2.785 -0.496 0.192 1.00 0.00 H HETATM 92 H51 UNL 1 3.034 1.040 -1.664 1.00 0.00 H HETATM 93 H52 UNL 1 1.721 2.024 -1.064 1.00 0.00 H HETATM 94 H53 UNL 1 3.662 3.166 -0.545 1.00 0.00 H HETATM 95 H54 UNL 1 2.757 2.744 0.902 1.00 0.00 H HETATM 96 H55 UNL 1 5.020 2.778 1.373 1.00 0.00 H HETATM 97 H56 UNL 1 4.357 1.185 1.704 1.00 0.00 H HETATM 98 H57 UNL 1 6.114 2.022 -0.734 1.00 0.00 H HETATM 99 H58 UNL 1 6.738 1.298 0.752 1.00 0.00 H HETATM 100 H59 UNL 1 4.940 -0.169 -1.281 1.00 0.00 H HETATM 101 H60 UNL 1 6.696 -0.208 -1.045 1.00 0.00 H HETATM 102 H61 UNL 1 6.547 -1.176 1.087 1.00 0.00 H HETATM 103 H62 UNL 1 4.736 -0.966 1.166 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 45 46 CONECT 3 4 47 48 CONECT 4 5 49 50 CONECT 5 6 51 52 CONECT 6 7 7 53 CONECT 7 8 54 CONECT 8 9 55 56 CONECT 9 10 10 57 CONECT 10 11 58 CONECT 11 12 59 60 CONECT 12 13 61 62 CONECT 13 14 63 64 CONECT 14 15 65 66 CONECT 15 16 67 68 CONECT 16 17 69 70 CONECT 17 18 71 72 CONECT 18 19 19 20 CONECT 21 22 73 74 75 CONECT 22 23 76 77 CONECT 23 24 78 79 CONECT 24 25 80 81 CONECT 25 26 82 83 CONECT 26 27 27 84 CONECT 27 28 85 CONECT 28 29 86 87 CONECT 29 30 30 88 CONECT 30 31 89 CONECT 31 32 90 91 CONECT 32 33 92 93 CONECT 33 34 94 95 CONECT 34 35 96 97 CONECT 35 36 98 99 CONECT 36 37 100 101 CONECT 37 38 102 103 CONECT 38 39 39 40 END SMILES for HMDB0303241 (Iron linoleate)[Fe++].[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O INCHI for HMDB0303241 (Iron linoleate)InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-; 3D Structure for HMDB0303241 (Iron linoleate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H62FeO4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 614.733 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 614.399746 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | λ²-iron(2+) ion bis((9Z,12Z)-octadeca-9,12-dienoate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | λ²-iron(2+) ion bis(α-linoleic acid) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Fe++].[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-; | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZSQBPVSZJOFMEE-GRVYQHKQSA-L | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Lineolic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Lineolic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Source
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Liquid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB009628 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 23353115 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 25122299 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |